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ID: ALA1172835
Max Phase: Preclinical
Molecular Formula: C27H26N2O2
Molecular Weight: 410.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(C(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc2[nH]ccc2c1
Standard InChI: InChI=1S/C27H26N2O2/c1-3-16-29(24-12-13-25-22(18-24)14-15-28-25)27(31)19(2)21-10-7-11-23(17-21)26(30)20-8-5-4-6-9-20/h4-15,17-19,28H,3,16H2,1-2H3
Standard InChI Key: LBNLMMKARBTIOL-UHFFFAOYSA-N
Associated Targets(Human)
Zinc finger protein GLI2 13 Activities
Proto-oncogene c-JUN 434 Activities
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Zinc finger protein GLI1 201 Activities
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BJ 6930 Activities
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Associated Targets(non-human)
C3H 10T1/2 488 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 410.52 | Molecular Weight (Monoisotopic): 410.1994 | AlogP: 5.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.89 | CX LogD: 5.89 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -0.87 |
References
| 1. Mahindroo N, Connelly MC, Punchihewa C, Yang L, Yan B, Fujii N.. (2010) Amide conjugates of ketoprofen and indole as inhibitors of Gli1-mediated transcription in the Hedgehog pathway., 18 (13): [PMID:20605720] [10.1016/j.bmc.2010.05.001] |
Source
Source(1):